(3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C33H24F3NO4S — CID 70683895

IUPAC(3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc(COc4cccc5ccccc45)c3)cc(=O)n21
InChIInChI=1S/C33H24F3NO4S/c34-33(35,36)25-11-4-10-23(16-25)30-24(17-29(38)37-27(32(39)40)19-42-31(30)37)15-20-6-3-7-21(14-20)18-41-28-13-5-9-22-8-1-2-12-26(22)28/h1-14,16-17,27H,15,18-19H2,(H,39,40)/t27-/m0/s1
InChIKeyIWDDMFWWYBSQGV-MHZLTWQESA-N
MW587.62 g/mol
LogP7.59
Rot. Bonds7

About (3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70683895) has the molecular formula C33H24F3NO4S and a molecular weight of 587.62 g/mol. Its IUPAC name is (3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID70683895
Molecular FormulaC33H24F3NO4S
Molecular Weight587.62 g/mol
Exact Mass587.14
IUPAC Name(3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc(COc4cccc5ccccc45)c3)cc(=O)n21
InChIInChI=1S/C33H24F3NO4S/c34-33(35,36)25-11-4-10-23(16-25)30-24(17-29(38)37-27(32(39)40)19-42-31(30)37)15-20-6-3-7-21(14-20)18-41-28-13-5-9-22-8-1-2-12-26(22)28/h1-14,16-17,27H,15,18-19H2,(H,39,40)/t27-/m0/s1
InChIKeyIWDDMFWWYBSQGV-MHZLTWQESA-N
XLogP7.59
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 70683895) is (3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc(COc4cccc5ccccc45)c3)cc(=O)n21.
What is the InChIKey of (3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is IWDDMFWWYBSQGV-MHZLTWQESA-N. The full InChI is InChI=1S/C33H24F3NO4S/c34-33(35,36)25-11-4-10-23(16-25)30-24(17-29(38)37-27(32(39)40)19-42-31(30)37)15-20-6-3-7-21(14-20)18-41-28-13-5-9-22-8-1-2-12-26(22)28/h1-14,16-17,27H,15,18-19H2,(H,39,40)/t27-/m0/s1.
What are the key properties of (3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 587.62 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70683895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).